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CAS 1339379-86-0 5,8-dibromo-2-chloroquinoline molecular structure lightbox
CAS RN: 1339379-86-0

5,8-dibromo-2-chloroquinoline

  • Product code: SSC-041034
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1339379-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1339379-86-0 / 5,8-dibromo-2-chloroquinoline

Standard CAS: 1339379-86-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1339379-86-0
Multi CAS
No
Molecular Formula
C9H4Br2ClN
Molecular Weight
321.390000
Exact Mass
320.837850
SMILES
C1=CC(=NC2=C(C=CC(=C21)Br)Br)Cl
InChI
InChI=1S/C9H4Br2ClN/c10-6-2-3-7(11)9-5(6)1-4-8(12)13-9/h1-4H
InChIKey
MZAHIVHOUXVDIY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
62.15
TPSA
12.89

LogP / Solubility

WLOGP
4.41
MLOGP
3.9
XLogP3
4.5
Consensus LogP
4.27
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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